1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

C165H193Cl3N20O14S6 — CID 159095376

About 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 159095376) has the molecular formula C165H193Cl3N20O14S6 and a molecular weight of 2979.25 g/mol. Its IUPAC name is 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 159095376
• Molecular Formula: C165H193Cl3N20O14S6
• Molecular Weight: 2979.25 g/mol
• Exact Mass: 2975.24
• IUPAC Name: 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• SMILES: CCCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCOCC6)cn(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NC6CC6)cn(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1
• InChI: InChI=1S/C56H66ClN7O5S2.C55H64ClN7O4S2.C54H63ClN6O5S2/c1-40(2)64-38-52(56(66)63-32-34-69-35-33-63)54(55(64)42-12-14-44(57)15-13-42)43-8-7-9-48(37-43)62-30-28-61(29-31-62)47-18-16-45(17-19-47)59-71(67,68)51-20-21-53(41(3)36-51)58-46(39-70-50-10-5-4-6-11-50)22-25-60-26-23-49(65)24-27-60;1-38(2)63-36-51(55(65)58-43-16-17-43)53(54(63)40-12-14-42(56)15-13-40)41-8-7-9-47(35-41)62-32-30-61(31-33-62)46-20-18-44(19-21-46)59-69(66,67)50-22-23-52(39(3)34-50)57-45(37-68-49-10-5-4-6-11-49)24-27-60-28-25-48(64)26-29-60;1-4-5-27-61-39(3)51(54(63)64)52(53(61)40-14-16-42(55)17-15-40)41-10-9-11-46(36-41)60-33-31-59(32-34-60)45-20-18-43(19-21-45)57-68(65,66)49-22-23-50(38(2)35-49)56-44(37-67-48-12-7-6-8-13-48)24-28-58-29-25-47(62)26-30-58/h4-21,36-38,40,46,49,58-59,65H,22-35,39H2,1-3H3;4-15,18-23,34-36,38,43,45,48,57,59,64H,16-17,24-33,37H2,1-3H3,(H,58,65);6-23,35-36,44,47,56-57,62H,4-5,24-34,37H2,1-3H3,(H,63,64)/t46-;45-;44-/m111/s1
• InChIKey: KCPDHDJEZSATHD-PYTFJKCGSA-N
• XLogP: 32.33
• TPSA: 375.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2979.25
LogP ≤ 5	32.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The IUPAC name of 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (CID 159095376) is 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

What is the SMILES notation for 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The canonical SMILES for 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is CCCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCOCC6)cn(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NC6CC6)cn(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.

What is the InChIKey of 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The InChIKey is KCPDHDJEZSATHD-PYTFJKCGSA-N. The full InChI is InChI=1S/C56H66ClN7O5S2.C55H64ClN7O4S2.C54H63ClN6O5S2/c1-40(2)64-38-52(56(66)63-32-34-69-35-33-63)54(55(64)42-12-14-44(57)15-13-42)43-8-7-9-48(37-43)62-30-28-61(29-31-62)47-18-16-45(17-19-47)59-71(67,68)51-20-21-53(41(3)36-51)58-46(39-70-50-10-5-4-6-11-50)22-25-60-26-23-49(65)24-27-60;1-38(2)63-36-51(55(65)58-43-16-17-43)53(54(63)40-12-14-42(56)15-13-40)41-8-7-9-47(35-41)62-32-30-61(31-33-62)46-20-18-44(19-21-46)59-69(66,67)50-22-23-52(39(3)34-50)57-45(37-68-49-10-5-4-6-11-49)24-27-60-28-25-48(64)26-29-60;1-4-5-27-61-39(3)51(54(63)64)52(53(61)40-14-16-42(55)17-15-40)41-10-9-11-46(36-41)60-33-31-59(32-34-60)45-20-18-43(19-21-45)57-68(65,66)49-22-23-50(38(2)35-49)56-44(37-67-48-12-7-6-8-13-48)24-28-58-29-25-47(62)26-30-58/h4-21,36-38,40,46,49,58-59,65H,22-35,39H2,1-3H3;4-15,18-23,34-36,38,43,45,48,57,59,64H,16-17,24-33,37H2,1-3H3,(H,58,65);6-23,35-36,44,47,56-57,62H,4-5,24-34,37H2,1-3H3,(H,63,64)/t46-;45-;44-/m111/s1.

What are the key properties of 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 2979.25 g/mol, XLogP of 32.33, 54 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 159095376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).